3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 487789
• Molecular Formular: C17H32N4O4
• Molecular Mass: 356.46038
• Monoisotopic Mass: 356.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](NC)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H](NC)C)C
• InChI: InChI=1S/C17H32N4O4/c1-14(18-2)15(22)20-7-5-17(6-8-20)13-21(16(23)25-17)10-9-19(3)11-12-24-4/h14,18H,5-13H2,1-4H3/t14-/m0/s1
• InChIKey: BLPKJNVMVBJISA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(N-methyl-L-alanyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.4850945
• LogD (pH = 7.4): -3.2132251
• Log P: -0.908817
• Molar Refractivity: 95.2166 cm^3
• Polarizability: 37.481 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.86
• LOG S: -2.38
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 8